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greatsea1212

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专业: 理论和计算化学

[交流] 【求助】L804 出错，不知怎么解决？

我用MP2/aug-cc-pVDZ 优化一个分子，好像是在算频率的时候，就算不下去了，一直出现L804 错误，
我加大磁盘空间也出错，希望哪位高手帮忙看看，感谢了！

AX will form  54 AO Fock derivatives at one time.
54 vectors were produced by pass  1.
54 vectors were produced by pass  2.
54 vectors were produced by pass  3.
54 vectors were produced by pass  4.
54 vectors were produced by pass  5.
54 vectors were produced by pass  6.
20 vectors were produced by pass  7.
   3 vectors were produced by pass  8.
   3 vectors were produced by pass  9.
Inv2:  IOpt= 1 Iter= 1 AM= 4.18D-15 Conv= 1.00D-12.
Inverted reduced A of dimension  404 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
MDV= 104857600.
Form MO integral derivatives with frozen-active canonical formalism.
Discarding MO integrals.
         Reordered first order wavefunction length =    77277312
WUsed=    77829032  WInt=    1060434  WEnd=    544854528
Dk804= 306349344. Dk1111=          0. Dk1112= 957686688.
MaxDsk=  1825832960  LAFull= 77277312  DskLim=  1825832960.
NUsed= 2193535370. 1493915722. 1047999407.  961509190.  800440708.  693061719.
In DefCFB: NBatch=  2, ICI= 28, ICA=111, LFMax= 23
         Large arrays: LIAPS= 905497152, LIARS= 330604176 words.
Semi-Direct transformation.
ModeAB=          4 MOrb=          19 LenV=    103455645
LASXX= 202817349 LTotXX= 202817349 LenRXX= 408058903
LTotAB= 205241554 MaxLAS= 239323000 LenRXY=          0
NonZer= 610876252 LenScr= 921540096 LnRSAI= 162397750
LnScr1= 245661696 LExtra= 84253222 Total= 1821911667
MaxDsk=  1825832960 SrtSym=          T ITran=          4
JobTyp=0 Pass  1:  I= 1 to  14.
               PickT4: no shell combinations can fit!
NKLS2p=       257 NKLS2=       257 MaxCom=       188
Error termination via Lnk1e in d:\G03W\l804.exe at
[search]L804[/search]

[ Last edited by greatsea1212 on 2008-11-25 at 10:54 ]

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1楼 2008-11-25 10:53:22

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

greatsea1212

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我计算的体系大概14个原子输入文件如下：
%mem=800MW
%RWf=1,1990MB,2,1990MB,3,1990MB,4,1990MB,5,1990MB,6,1990MB,7,1990MB
# MP2/aug-cc-pVDZ opt freq  scf(maxcycle=800)

opt calculation

0 1
H
N                1             B1
H                2             B2 1             A1
H                2             B3 1             A2 3             D1
H                2             B4 1             A3 4             D2
N                2             B5 1             A4 4             D3
H                6             B6 2             A5 1             D4
H                6             B7 2             A6 1             D5
H                2             B8 1             A7 6             D6
N                6             B9 2             A8 1             D7
H                10          B10 6             A9 2             D8
H                10          B11 6          A10 2             D9
N                6          B12 2          A11 1          D10
H                13          B13 6          A12 2          D11
H                13          B14 6          A13 2          D12
H                13          B15 6          A14 2          D13
Mg                6          B16 2          A15 1          D14
Mg                2          B17 1          A16 6          D15

B1          1.03478929
B2          1.03729389
B3          1.03478923
B4          3.00252767
B5          2.81991035
B6          1.03478932
B7          1.03479035
B8          3.05075269
B9          2.81990749
B10          1.03729383
B11          1.03479018
B12          2.85274112
B13          1.03491043
B14          1.03491103
B15          1.03491331
B16          4.83510116
B17          1.73696386
A1          106.93361970
A2          106.93233443
A3          98.42414913
A4          92.79377968
A5          92.77184120
A6          148.43731519
A7          156.11797354
A8          59.99999718
A9          89.87439018
A10          92.77196700
A11          60.38129121
A12          92.47819502
A13       146.79333022
A14          92.44057466
A15          73.04733738
A16       112.72971525
D1          114.26520570
D2          174.54785323
D3          155.03492997
D4          0.02982367
D5       -129.45468995
D6          -68.97001176
D7       -163.11566630
D8          -89.90800192
D9          163.14398126
D10       -92.27849252
D11          91.37040199
D12       -35.17664673
D13       -161.65084091
D14       117.02167255
D15       -30.60629090

1 2 1.0
2 3 1.0 4 1.0
3
4
5 6 1.0
6 7 1.0 8 1.0
7
8
9 10 1.0
10 11 1.0 12 1.0
11
12
13 14 1.0 15 1.0 16 1.0
14
15
16
17
18